CID 18218220

Ile-thr

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₄

SMILES

CCC(C)C(C(=O)NC(C(C)O)C(=O)O)N

InChI

InChI=1S/C10H20N2O4/c1-4-5(2)7(11)9(14)12-8(6(3)13)10(15)16/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

InChIKey

DRCKHKZYDLJYFQ-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2933
Patents: 232.1423 Da
Monoisotopic Mass: -3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.149576	157.3
[M+Na]+	255.131518	159.4
[M-H]-	231.135024	153.8
[M+NH4]+	250.176123	172.3
[M+K]+	271.105458	160.0
[M+H-H2O]+	215.139560	151.4
[M+HCOO]-	277.140501	173.5
[M+CH3COO]-	291.156151	195.1
[M+Na-2H]-	253.116966	152.9
[M]+	232.14175142	153.9
[M]-	232.14284858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe